Chemical Components in the PDB

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GHW : Summary

Code

GHW

One-letter code

E

Molecule name

N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid

Formula

C19 H18 N4 O6 S2

Formal charge

0

Molecular weight

462.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)C)cc3)CCC(=O)O
SMILES CACTVS 3.341 Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1

IUPAC InChI key

XZCPGLYOPFIZBL-NSHDSACASA-N
GHW

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

GLU

Defined at

2009-03-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned